5-[chloro(difluoro)methyl]-4-methyl-1H-pyrazole

C5H5ClF2N2 — CID 126970903

IUPAC5-[chloro(difluoro)methyl]-4-methyl-1H-pyrazole
SMILESCc1cn[nH]c1C(F)(F)Cl
InChIInChI=1S/C5H5ClF2N2/c1-3-2-9-10-4(3)5(6,7)8/h2H,1H3,(H,9,10)
InChIKeyGQNTZYFPAYSXJC-UHFFFAOYSA-N
MW166.56 g/mol
LogP2.01
Rot. Bonds1

About 5-[chloro(difluoro)methyl]-4-methyl-1H-pyrazole

5-[chloro(difluoro)methyl]-4-methyl-1H-pyrazole (PubChem CID 126970903) has the molecular formula C5H5ClF2N2 and a molecular weight of 166.56 g/mol. Its IUPAC name is 5-[chloro(difluoro)methyl]-4-methyl-1H-pyrazole.

Molecular Properties

Compound Name5-[chloro(difluoro)methyl]-4-methyl-1H-pyrazole
PubChem CID126970903
Molecular FormulaC5H5ClF2N2
Molecular Weight166.56 g/mol
Exact Mass166.01
IUPAC Name5-[chloro(difluoro)methyl]-4-methyl-1H-pyrazole
SMILESCc1cn[nH]c1C(F)(F)Cl
InChIInChI=1S/C5H5ClF2N2/c1-3-2-9-10-4(3)5(6,7)8/h2H,1H3,(H,9,10)
InChIKeyGQNTZYFPAYSXJC-UHFFFAOYSA-N
XLogP2.01
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.56
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[chloro(difluoro)methyl]-4-methyl-1H-pyrazole?
The IUPAC name of 5-[chloro(difluoro)methyl]-4-methyl-1H-pyrazole (CID 126970903) is 5-[chloro(difluoro)methyl]-4-methyl-1H-pyrazole.
What is the SMILES notation for 5-[chloro(difluoro)methyl]-4-methyl-1H-pyrazole?
The canonical SMILES for 5-[chloro(difluoro)methyl]-4-methyl-1H-pyrazole is Cc1cn[nH]c1C(F)(F)Cl.
What is the InChIKey of 5-[chloro(difluoro)methyl]-4-methyl-1H-pyrazole?
The InChIKey is GQNTZYFPAYSXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClF2N2/c1-3-2-9-10-4(3)5(6,7)8/h2H,1H3,(H,9,10).
What are the key properties of 5-[chloro(difluoro)methyl]-4-methyl-1H-pyrazole?
5-[chloro(difluoro)methyl]-4-methyl-1H-pyrazole has a molecular weight of 166.56 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro(difluoro)methyl]-4-methyl-1H-pyrazole is sourced from PubChem (CID 126970903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).